[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone

C19H21BrFN2O2+ — CID 4753848

IUPAC[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20BrFN2O2/c1-25-18-7-4-16(20)12-15(18)13-22-8-10-23(11-9-22)19(24)14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyFBJXXKDGBMEHDR-UHFFFAOYSA-O
MW408.29 g/mol
LogP2.14
Rot. Bonds4

About [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone

[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone (PubChem CID 4753848) has the molecular formula C19H21BrFN2O2+ and a molecular weight of 408.29 g/mol. Its IUPAC name is [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone
PubChem CID4753848
Molecular FormulaC19H21BrFN2O2+
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20BrFN2O2/c1-25-18-7-4-16(20)12-15(18)13-22-8-10-23(11-9-22)19(24)14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyFBJXXKDGBMEHDR-UHFFFAOYSA-O
XLogP2.14
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone with MolForge

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Related Compounds

[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4753847
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 8530428
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749252
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
(4-fluorophenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4753830
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone (CID 4753848) is [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone is COc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is FBJXXKDGBMEHDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrFN2O2/c1-25-18-7-4-16(20)12-15(18)13-22-8-10-23(11-9-22)19(24)14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone?
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 408.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 4753848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).